2-chloro-6-methoxy-4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 414217
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(c(c2)OC)O)Cl)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCc3c(C2)cccc3)cc(c1O)Cl
• InChI: InChI=1S/C22H27ClN2O2/c1-27-21-12-16(11-20(23)22(21)26)13-24-9-4-7-19(15-24)25-10-8-17-5-2-3-6-18(17)14-25/h2-3,5-6,11-12,19,26H,4,7-10,13-15H2,1H3
• InChIKey: KRFDVIPCTPKQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.761859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.353908
• LogD (pH = 7.4): 3.3797536
• Log P: 3.729024
• 摩尔折射率: 111.0021 cm^3
• 极化性: 43.016747 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3